Catalyst Design for Green Chemistry with Generative AI

AI/ML have found applications in all aspect of chemistry-related science. While availability of reliable experimental data is currently the main challenge, the use of modern, high throughput DFT methods can help circumventing this limitation. Studies into applying ML to catalysis has often focused on process optimisation, ligand selection,1 with some statistical modelling based on experimental data. Automated exploration of ligand space has been limited to specific classes of catalyst with small variation to the ligands. This is mainly due to the much smaller number of known ligands (thousands instead of millions) available for training exploration algorithms. Nguyen group has provided an alternative solution to this, exploiting the Cambridge Structural Database (CSD) as the source of potential ligands for catalysis in combination with high throughput DFT calculations to discover new viable ligands for Ullmann-Goldberg coupling reactions. Nevertheless, exploration of novel ligand space is still a key building block for true AI-guided catalyst discovery.<br /> <br /> The project will deliver:<br /> (i) A rapid automated workflow which predicts activation energy barrier for catalytic cycles through modern high throughput DFT calculations and AI/Machine Learning with high accuracy (discriminator). <br /> (ii) An automated algorithm to explore chemical space around the most promising ligands/catalysts, based on autoencoders, leading to novel and optimised ligands/catalysts (generator). <br /> (iii) Demonstration of AutoCatD on the Ni- and Fe-catalysed coupling and C-H activation reactions.<br /> <br /> The students will benefit from expertise in Nguyen group in catalysis, high-throughput computational chemistry and AI/Machine Learning in chemistry. In addition, the student will benefit from working in the highly interdisciplinary research environment in the iPRD. A seminar programme, where aspects of green chemistry, AI and process engineering are discussed on a monthly basis, will be provided. Opportunities to present work and to network will be provided through the iPRD industrial club meetings, CheM62 meetings and RSC events in addition to inter/national green chemistry and AI conferences.

<p>To apply for this project you will need to make a formal application for research degree study through the <a href="https://www.leeds.ac.uk/research-applying/doc/applying-research-degrees">University website</a>. You will need to create a login ID with a username and PIN. </p> <p>•    For <strong>Application type</strong> please select <strong>Research Degrees – Research Postgraduate</strong>. <br /> •    The admission year for this project is <strong>2027/28</strong> Academic Year. <br /> •    You will need to select your <strong>Planned Course of Study</strong> from a drop-down menu. For this project, scroll down and select <strong>PHP Chemistry Full Time.</strong> <br /> •    The project start date for this project is <strong>1 October 2027</strong>, please use this as your <strong>Proposed Start Date of Research</strong>. <br /> •    Please state clearly in the<strong> Research Information Section</strong> that the research degree you wish to be considered for is <strong>Catalyst Design for Green Chemistry with Generative AI</strong> as well as <a href="https://eps.leeds.ac.uk/chemistry/staff/4205/prof-bao-nguyen">Professor Bao Nguyen</a> as your proposed supervisor.</p> <p><strong>Please state clearly in the Finance section</strong>, <strong>the funding that you are applying for, if you are self-funding or externally sponsored</strong>.</p> <p>More information on how to apply is available on our website <a href="https://www.leeds.ac.uk/research-applying/doc/applying-research-degrees">here</a>. You will be required to provide a personal statement which outlines your interest in the project you are applying for, why you have chosen it and how your skills map onto the requirements of the project.</p> <p>We will assess applications continuously as we receive them. We welcome and strongly encourage any potential applicants to contact the supervisor(s) for an informal discussion, prior to applying, and recommend submitting your application early.</p> <p><strong>If you are applying with external sponsorship or you are funding your own study, please ensure you provide your supporting documents at the point you submit your application:</strong></p> <ul> <li>Full Transcripts of all degree study or if in final year of study, full transcripts to date including the grading scheme</li> <li>Personal Statement outlining your interest in the project</li> <li>CV</li> </ul> <p>If English is not your first language, you must provide evidence that you meet the University's minimum English language requirements (below).</p> <p><em>As an international research-intensive university, we welcome students from all walks of life and from across the world. We foster an inclusive environment where all can flourish and prosper, and we are proud of our strong commitment to student education. Across all Faculties we are dedicated to diversifying our community and we welcome the unique contributions that individuals can bring, and particularly encourage applications from, but not limited to Black, Asian, people who belong to a minority ethnic community, people who identify as LGBT+ and people with disabilities. Applicants will always be selected based on merit and ability.</em></p>

Applicants to research degree programmes should normally have at least a first class or an upper second class British Bachelors Honours degree (or equivalent) in an appropriate discipline. The criteria for entry for some research degrees may be higher, for example, several faculties, also require a Masters degree. Applicants are advised to check with the relevant School prior to making an application. Applicants who are uncertain about the requirements for a particular research degree are advised to contact the School or Graduate School prior to making an application.

The minimum English language entry requirement for research postgraduate research study is an IELTS of 6.0 overall with at least 5.5 in each component (reading, writing, listening and speaking) or equivalent. The test must be dated within two years of the start date of the course in order to be valid. Some schools and faculties have a higher requirement.

<p>This is a non funded PhD project. Applicants are expected to be self funded or to secure external funding.</p> <p>You can find out more about our Funding Opportunities on our <a href="https://phd.leeds.ac.uk/">Postgraduate Research Opportunities</a> website.</p> <p><strong>Important: </strong>Please note that all costs associated with your arrival at Leeds (<a href="https://www.leeds.ac.uk/international-visas-immigration/doc/applying-student-visa">visa, Immigration Health Surcharge</a>, flights etc) would have to be met by yourself, or you will need to find an alternative funding source.</p>

<p>For further information about this project, please contact Professor Bao Nguyen by email to <a href="mailto:B.Nguyen@leeds.ac.uk">B.Nguyen@leeds.ac.uk</a></p> <p>For further information about your application, including how to apply, please contact PGR Admissions by email to <a href="mailto:epspgradmissions@leeds.ac.uk">epspgradmissions@leeds.ac.uk</a></p>